methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate

C12H19F3N3O4+ — CID 8754720

IUPACmethyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)NC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O4/c1-22-10(20)8-2-4-18(5-3-8)6-9(19)17-11(21)16-7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,19,21)/p+1
InChIKeyRODCEZJOJSFJHV-UHFFFAOYSA-O
MW326.30 g/mol
LogP-1.16
Rot. Bonds4

About methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754720) has the molecular formula C12H19F3N3O4+ and a molecular weight of 326.30 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754720
Molecular FormulaC12H19F3N3O4+
Molecular Weight326.30 g/mol
Exact Mass326.13
IUPAC Namemethyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)NC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3O4/c1-22-10(20)8-2-4-18(5-3-8)6-9(19)17-11(21)16-7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,19,21)/p+1
InChIKeyRODCEZJOJSFJHV-UHFFFAOYSA-O
XLogP-1.16
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate (CID 8754720) is methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)NC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is RODCEZJOJSFJHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18F3N3O4/c1-22-10(20)8-2-4-18(5-3-8)6-9(19)17-11(21)16-7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,19,21)/p+1.
What are the key properties of methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 326.30 g/mol, XLogP of -1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).